CID 90473619

Caryophyllene acetate

Structural Information

Molecular Formula
C17H28O2
SMILES
CC(=O)O[C@]12CCC[C@](C1)(CC[C@@H]3[C@@H]2CC3(C)C)C
InChI
InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
InChIKey
SJDDHMSVZMBJPH-YQFWSFKMSA-N
Compound name
[(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

275
Patents

264.20892 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.21620 158.1
[M+Na]+ 287.19814 161.4
[M+NH4]+ 282.24274 166.4
[M+K]+ 303.17208 154.0
[M-H]- 263.20164 156.4
[M+Na-2H]- 285.18359 160.5
[M]+ 264.20837 157.4
[M]- 264.20947 157.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe